Canonical Smiles : C=Cc1Cn2Ccc1Cc2C(C3=C4C=C(C=Cc4=Nc=C3)O)O
Inchi Key : Vjfmsyzsfuwqpz-Wxpxushhsa-N
IUPAC : 4-[(S)-[(2R,4S,5R)-5-Ethenyl-1-Azabicyclo[2.2.2]Octan-2-Yl]-Hydroxymethyl]Quinolin-6-Ol
Pubchem ID : 11587639
Smiles : C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(O)cc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 310.17
Volume : 326.71
Density : 0.949
nHA : 4
nHD : 2
nRot : 3
nRing : 5
Max Ring : 10
nHet: 4
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 5
TPSA : 56.59
logS : -3.21
logP: 2.185
logD7.4 : 1.994
ABSORPTION
Caco-2 Permeability : -4.626
MDCK Permeability : 0.0000107335
Pgp-inhibitor : 0.024
Pgp-substrate : 0.004
HIA : 0.042
F20% : 0.609
F30% : 0.059
DISTRIBUTION
PPB : 0.699539
VD : 3.049
BBB Penetration : 0.672
Fu : 0.346413
METABOLISM
CYP 1A2 inhibitor : 0.112
CYP 1A2 substrate : 0.905
CYP 2C19 inhibitor : 0.078
CYP 2C19 substrate : 0.803
CYP 2C9 inhibitor : 0.033
CYP 2C9 substrate : 0.454
CYP 2D6 inhibitor : 0.927
CYP 2D6 substrate : 0.926
CYP 3A4 inhibitor : 0.085
CYP 3A4 substrate : 0.549
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MEDICINAL CHEMISTRY
QED : 0.856
SAscore : 4.639
Fsp : 0.421
MCE-18 : 73.889
NPscore : 1.179
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.385
H-HT : 0.83
DILI : 0.038
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.295
FDAMDD : 0.757
Skin Sensitization : 0.113
Carcinogencity : 0.262
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.947
Bioconcentration Factor : 0.624
IGC50 : 4.122
LC50FM : 4.033
LC50DM : 5.299
NR-AR : 0.021
NR-AR-LBD: 0.005
NR-AhR : 0.843
NR-Aromatase : 0.011
NR-ER : 0.116
NR-ER-LBD : 0.31
NR-PPAR-gamma : 0.002
SR-ARE : 0.132
SR-ATAD5 : 0.01
SR-HSE : 0.798
SR-MMP : 0.478
SR-p53 : 0.573
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 4.79
t1/2 : 0.459
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